12-(4,6-diphenyl-1,3,5-triazin-2-yl)-15-thia-6,12-diazahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3(8),4,6,9,14(22),16,18,20,23-undecaene

C36H21N5S — CID 122525298

IUPAC12-(4,6-diphenyl-1,3,5-triazin-2-yl)-15-thia-6,12-diazahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3(8),4,6,9,14(22),16,18,20,23-undecaene
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-n3c4ccc5cnccc5c4c4ccc5c6ccccc6sc5c43)n2)cc1
InChIInChI=1S/C36H21N5S/c1-3-9-22(10-4-1)34-38-35(23-11-5-2-6-12-23)40-36(39-34)41-29-18-15-24-21-37-20-19-25(24)31(29)28-17-16-27-26-13-7-8-14-30(26)42-33(27)32(28)41/h1-21H
InChIKeyMBDFRMVIAZRTOH-UHFFFAOYSA-N
MW555.67 g/mol
LogP9.22
Rot. Bonds3

About 12-(4,6-diphenyl-1,3,5-triazin-2-yl)-15-thia-6,12-diazahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3(8),4,6,9,14(22),16,18,20,23-undecaene

12-(4,6-diphenyl-1,3,5-triazin-2-yl)-15-thia-6,12-diazahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3(8),4,6,9,14(22),16,18,20,23-undecaene (PubChem CID 122525298) has the molecular formula C36H21N5S and a molecular weight of 555.67 g/mol. Its IUPAC name is 12-(4,6-diphenyl-1,3,5-triazin-2-yl)-15-thia-6,12-diazahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3(8),4,6,9,14(22),16,18,20,23-undecaene.

Molecular Properties

Compound Name12-(4,6-diphenyl-1,3,5-triazin-2-yl)-15-thia-6,12-diazahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3(8),4,6,9,14(22),16,18,20,23-undecaene
PubChem CID122525298
Molecular FormulaC36H21N5S
Molecular Weight555.67 g/mol
Exact Mass555.15
IUPAC Name12-(4,6-diphenyl-1,3,5-triazin-2-yl)-15-thia-6,12-diazahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3(8),4,6,9,14(22),16,18,20,23-undecaene
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-n3c4ccc5cnccc5c4c4ccc5c6ccccc6sc5c43)n2)cc1
InChIInChI=1S/C36H21N5S/c1-3-9-22(10-4-1)34-38-35(23-11-5-2-6-12-23)40-36(39-34)41-29-18-15-24-21-37-20-19-25(24)31(29)28-17-16-27-26-13-7-8-14-30(26)42-33(27)32(28)41/h1-21H
InChIKeyMBDFRMVIAZRTOH-UHFFFAOYSA-N
XLogP9.22
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.67
LogP ≤ 59.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 12-(4,6-diphenyl-1,3,5-triazin-2-yl)-15-thia-6,12-diazahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3(8),4,6,9,14(22),16,18,20,23-undecaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-phenyl-12-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-a]carbazole
CID 171730115
12-[4-([1]benzothiolo[2,3-a]carbazol-12-yl)-6-pyridin-3-yl-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-a]carbazole
CID 170407101
8-dibenzothiophen-4-yl-7-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)benzo[c]carbazole
CID 142570090
bis(24-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-thia-24-azahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(13),2(10),4,6,8,11,14(23),15,17,19,21-undecaene);24-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-thia-20,24-diazahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(13),2(10),4,6,8,11,14(23),15,17(22),18,20-undecaene;24-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-thia-21,24-diazahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(13),2(10),4,6,8,11,14(23),15,17(22),18,20-undecaene
CID 159845550
11-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-thia-11-azapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaene
CID 90296151
12-phenyl-3-[4-[4-phenyl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[2,3-a]carbazole
CID 164843578
12-[4-[4-(4,6-diphenyl-2-pyridinyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-a]carbazole
CID 156554624
15-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-phenyl-18-thia-11,15-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17(25),19,21,23,26-dodecaene
CID 129141969
8-dibenzothiophen-4-yl-7-(4,6-diphenylpyrimidin-2-yl)benzo[c]carbazole
CID 142571610
18-(4-phenylquinazolin-2-yl)-10,21-dithia-18-azaoctacyclo[15.14.0.02,14.03,11.04,9.019,31.020,28.022,27]hentriaconta-1(17),2(14),3(11),4,6,8,12,15,19(31),20(28),22,24,26,29-tetradecaene
CID 146610735
8-dibenzothiophen-2-yl-7-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]benzo[c]carbazole;ethane
CID 142569902
3-(4,6-diphenyl-1,3,5-triazin-2-yl)-24-phenyl-3,19,24-triazahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(13),2(10),4,6,8,11,14(23),15,17(22),18,20-undecaene
CID 122524145

Frequently Asked Questions

What is the IUPAC name of 12-(4,6-diphenyl-1,3,5-triazin-2-yl)-15-thia-6,12-diazahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3(8),4,6,9,14(22),16,18,20,23-undecaene?
The IUPAC name of 12-(4,6-diphenyl-1,3,5-triazin-2-yl)-15-thia-6,12-diazahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3(8),4,6,9,14(22),16,18,20,23-undecaene (CID 122525298) is 12-(4,6-diphenyl-1,3,5-triazin-2-yl)-15-thia-6,12-diazahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3(8),4,6,9,14(22),16,18,20,23-undecaene.
What is the SMILES notation for 12-(4,6-diphenyl-1,3,5-triazin-2-yl)-15-thia-6,12-diazahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3(8),4,6,9,14(22),16,18,20,23-undecaene?
The canonical SMILES for 12-(4,6-diphenyl-1,3,5-triazin-2-yl)-15-thia-6,12-diazahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3(8),4,6,9,14(22),16,18,20,23-undecaene is c1ccc(-c2nc(-c3ccccc3)nc(-n3c4ccc5cnccc5c4c4ccc5c6ccccc6sc5c43)n2)cc1.
What is the InChIKey of 12-(4,6-diphenyl-1,3,5-triazin-2-yl)-15-thia-6,12-diazahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3(8),4,6,9,14(22),16,18,20,23-undecaene?
The InChIKey is MBDFRMVIAZRTOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H21N5S/c1-3-9-22(10-4-1)34-38-35(23-11-5-2-6-12-23)40-36(39-34)41-29-18-15-24-21-37-20-19-25(24)31(29)28-17-16-27-26-13-7-8-14-30(26)42-33(27)32(28)41/h1-21H.
What are the key properties of 12-(4,6-diphenyl-1,3,5-triazin-2-yl)-15-thia-6,12-diazahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3(8),4,6,9,14(22),16,18,20,23-undecaene?
12-(4,6-diphenyl-1,3,5-triazin-2-yl)-15-thia-6,12-diazahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3(8),4,6,9,14(22),16,18,20,23-undecaene has a molecular weight of 555.67 g/mol, XLogP of 9.22, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(4,6-diphenyl-1,3,5-triazin-2-yl)-15-thia-6,12-diazahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3(8),4,6,9,14(22),16,18,20,23-undecaene is sourced from PubChem (CID 122525298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).